6118-1152 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxyphenyl}prop-2-enenitrile

6118-1152 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxyphenyl}prop-2-enenitrile
6118-1152 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxyphenyl}prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 6118-1152
(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxyphenyl}prop-2-enenitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

6118-1152

Molecular Formula

C21H13ClFN5O2 (C21 H13 ClFN5 O2)

Compound Name

(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxyphenyl}prop-2-enenitrile

IUPAC name

(2E)-2-(1H-13-benzodiazol-2-yl)-3-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]-3-methoxyphenyl}prop-2-enenitrile

SMILES

COc(cc(/C=C(/c1nc(cccc2)c2[nH]1)\C#N)cc1)c1Oc(nc(nc1)Cl)c1F

InChI

InChI=1S/C21H13ClFN5O2/c1-29-18-9-12(6-7-17(18)30-20-14(23)11-25-21(22)28-20)8-13(10-24)19-26-15-4-2-3-5-16(15)27-19/h2-9,11H,1H3,(H,26,27)

InChI Key

BHEMPFOOWLODBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03548582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.82

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.514

Distribution Coefficient, logD

4.514

Water Solubility, LogSw

-5.07

Polar Surface Area

70.363

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

1.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

6118-1152 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Antibacterial Compounds Library (13827 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 6118-1152 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6118-1152?
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What is the minimum amount of 6118-1152 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6118-1152
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6118-1152
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 6118-1152 available by request